IR and Raman spectra,density functional computations of vibrational spectrum,molecular geometry,atomic charges,and some molecular properties of 3‐aminobenzonitrile molecule

Geometry, vibrational wavenumbers, and several thermodynamic parameters have been calculated using ab initio quantum chemical methods for the 3‐aminobenzonitrile molecule for the first time. The results were compared with experimental values. With the help of specific scaling procedures, the observed vibrational wavenumbers were analyzed and assigned to different normal modes of the molecule. In general, the error obtained was very low. Using potential energy distribution (PED), the contributions of the different modes to each wavenumber were determined. Other general conclusions were also deduced. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006